(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid

C31H41NO8 — CID 66945598

IUPAC(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-23-16-15-21(18-24(23)40-29(37)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-27(35)20-13-11-10-12-14-20/h10-16,18-19,22,25H,8-9,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1
InChIKeyYWVAOGZRALFSSE-KRFYGZOHSA-N
MW555.67 g/mol
LogP5.50
Rot. Bonds13

About (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid

(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid (PubChem CID 66945598) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
PubChem CID66945598
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid
SMILESCCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC
InChIInChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-23-16-15-21(18-24(23)40-29(37)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-27(35)20-13-11-10-12-14-20/h10-16,18-19,22,25H,8-9,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1
InChIKeyYWVAOGZRALFSSE-KRFYGZOHSA-N
XLogP5.50
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66947673
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2R)-2-amino-5-benzoyloxy-3-[3,4-bis(ethoxycarbonyloxy)phenyl]hexanoic acid
CID 66945241
(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]-5-(2,2-dimethylbutanoyloxy)hexanoic acid
CID 66946733
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]hexanoic acid
CID 66944030
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(pentoxycarbonyloxy)phenyl]hexanoic acid
CID 66945662
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-4-methylpentanoic acid
CID 66945649
(2S)-2-amino-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]-5-cyclohexyloxycarbonyloxyhexanoic acid
CID 66948192
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66950533
(2S)-2-amino-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropanoyloxy)hexanoic acid
CID 66947456
(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66943239
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
CID 66947926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid?
The IUPAC name of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid (CID 66945598) is (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid?
The canonical SMILES for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid is CCC(C)(C)C(=O)Oc1ccc(C(CC(C)OC(=O)c2ccccc2)[C@H](N)C(=O)O)cc1OC(=O)C(C)(C)CC.
What is the InChIKey of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid?
The InChIKey is YWVAOGZRALFSSE-KRFYGZOHSA-N. The full InChI is InChI=1S/C31H41NO8/c1-8-30(4,5)28(36)39-23-16-15-21(18-24(23)40-29(37)31(6,7)9-2)22(25(32)26(33)34)17-19(3)38-27(35)20-13-11-10-12-14-20/h10-16,18-19,22,25H,8-9,17,32H2,1-7H3,(H,33,34)/t19?,22?,25-/m0/s1.
What are the key properties of (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid?
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid has a molecular weight of 555.67 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-benzoyloxy-3-[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]hexanoic acid is sourced from PubChem (CID 66945598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).